USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 271 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 24 GLN : amide:sc= 1 K(o=0.47,f=-1.5) USER MOD Set 1.2: A 39 TYR OH : rot 180:sc= -0.533 USER MOD Set 2.1: A 9 GLN : amide:sc= -0.451 K(o=-3,f=-1.9) USER MOD Set 2.2: A 10 ASN : amide:sc= -2.5 K(o=-3,f=-1.9!) USER MOD Single : A 8 SER OG : rot 105:sc= 1.13 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 SER OG : rot 30:sc= 0.00135 USER MOD Single : A 29 SER OG : rot -62:sc= 1.05 USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 THR OG1 : rot -26:sc= 0.588 USER MOD Single : A 35 THR OG1 : rot -38:sc= 0.334 USER MOD Single : A 37 GLN : amide:sc= -1.57 K(o=-1.6,f=-2.1) USER MOD Single : A 41 ASN : amide:sc= -0.717 X(o=-0.72,f=-1) USER MOD Single : A 43 SER OG : rot -43:sc= 0.315 USER MOD ----------------------------------------------------------------- ATOM 90 N CYS A 7 0.489 -11.440 6.915 1.00 0.00 N ATOM 91 CA CYS A 7 -0.161 -10.692 5.847 1.00 0.00 C ATOM 92 C CYS A 7 0.629 -10.795 4.554 1.00 0.00 C ATOM 93 O CYS A 7 1.860 -10.837 4.576 1.00 0.00 O ATOM 94 CB CYS A 7 -0.281 -9.221 6.251 1.00 0.00 C ATOM 95 SG CYS A 7 -1.549 -8.916 7.523 1.00 0.00 S ATOM 0 HA CYS A 7 -1.152 -11.116 5.684 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.684 -8.875 6.621 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.515 -8.628 5.367 1.00 0.00 H new ATOM 100 N SER A 8 -0.073 -10.819 3.422 1.00 0.00 N ATOM 101 CA SER A 8 0.597 -10.890 2.131 1.00 0.00 C ATOM 102 C SER A 8 1.683 -9.828 2.073 1.00 0.00 C ATOM 103 O SER A 8 1.512 -8.729 2.591 1.00 0.00 O ATOM 104 CB SER A 8 -0.389 -10.694 0.983 1.00 0.00 C ATOM 105 OG SER A 8 -1.511 -11.550 1.118 1.00 0.00 O ATOM 0 H SER A 8 -1.092 -10.791 3.375 1.00 0.00 H new ATOM 0 HA SER A 8 1.040 -11.880 2.022 1.00 0.00 H new ATOM 0 HB2 SER A 8 -0.721 -9.656 0.959 1.00 0.00 H new ATOM 0 HB3 SER A 8 0.110 -10.891 0.034 1.00 0.00 H new ATOM 0 HG SER A 8 -2.286 -11.029 1.415 1.00 0.00 H new ATOM 111 N GLN A 9 2.802 -10.165 1.467 1.00 0.00 N ATOM 112 CA GLN A 9 3.922 -9.242 1.385 1.00 0.00 C ATOM 113 C GLN A 9 3.495 -7.834 1.012 1.00 0.00 C ATOM 114 O GLN A 9 2.761 -7.613 0.049 1.00 0.00 O ATOM 115 CB GLN A 9 4.979 -9.757 0.407 1.00 0.00 C ATOM 116 CG GLN A 9 6.406 -9.487 0.853 1.00 0.00 C ATOM 117 CD GLN A 9 7.390 -9.497 -0.300 1.00 0.00 C ATOM 118 OE1 GLN A 9 8.390 -10.215 -0.272 1.00 0.00 O ATOM 119 NE2 GLN A 9 7.112 -8.698 -1.323 1.00 0.00 N ATOM 0 H GLN A 9 2.963 -11.069 1.023 1.00 0.00 H new ATOM 0 HA GLN A 9 4.356 -9.189 2.383 1.00 0.00 H new ATOM 0 HB2 GLN A 9 4.846 -10.831 0.274 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.818 -9.293 -0.566 1.00 0.00 H new ATOM 0 HG2 GLN A 9 6.449 -8.520 1.354 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.702 -10.239 1.585 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.272 -8.120 -1.305 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.738 -8.663 -2.127 1.00 0.00 H new ATOM 128 N ASN A 10 3.978 -6.890 1.805 1.00 0.00 N ATOM 129 CA ASN A 10 3.691 -5.483 1.614 1.00 0.00 C ATOM 130 C ASN A 10 2.217 -5.178 1.799 1.00 0.00 C ATOM 131 O ASN A 10 1.679 -4.274 1.159 1.00 0.00 O ATOM 132 CB ASN A 10 4.163 -5.019 0.235 1.00 0.00 C ATOM 133 CG ASN A 10 5.677 -5.025 0.111 1.00 0.00 C ATOM 134 OD1 ASN A 10 6.303 -3.973 -0.010 1.00 0.00 O ATOM 135 ND2 ASN A 10 6.274 -6.213 0.145 1.00 0.00 N ATOM 0 H ASN A 10 4.583 -7.083 2.603 1.00 0.00 H new ATOM 0 HA ASN A 10 4.240 -4.932 2.378 1.00 0.00 H new ATOM 0 HB2 ASN A 10 3.736 -5.667 -0.530 1.00 0.00 H new ATOM 0 HB3 ASN A 10 3.789 -4.013 0.045 1.00 0.00 H new ATOM 0 HD21 ASN A 10 7.289 -6.276 0.069 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.717 -7.061 0.247 1.00 0.00 H new ATOM 142 N GLU A 11 1.564 -5.915 2.688 1.00 0.00 N ATOM 143 CA GLU A 11 0.153 -5.651 2.944 1.00 0.00 C ATOM 144 C GLU A 11 0.003 -4.478 3.891 1.00 0.00 C ATOM 145 O GLU A 11 0.797 -4.318 4.817 1.00 0.00 O ATOM 146 CB GLU A 11 -0.581 -6.885 3.471 1.00 0.00 C ATOM 147 CG GLU A 11 -1.751 -7.296 2.588 1.00 0.00 C ATOM 148 CD GLU A 11 -2.207 -8.722 2.829 1.00 0.00 C ATOM 149 OE1 GLU A 11 -2.039 -9.216 3.962 1.00 0.00 O ATOM 150 OE2 GLU A 11 -2.735 -9.343 1.884 1.00 0.00 O ATOM 0 H GLU A 11 1.972 -6.677 3.229 1.00 0.00 H new ATOM 0 HA GLU A 11 -0.313 -5.395 1.992 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.121 -7.715 3.546 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -0.945 -6.683 4.478 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.587 -6.619 2.765 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -1.466 -7.184 1.542 1.00 0.00 H new ATOM 157 N TYR A 12 -1.014 -3.640 3.655 1.00 0.00 N ATOM 158 CA TYR A 12 -1.212 -2.467 4.517 1.00 0.00 C ATOM 159 C TYR A 12 -2.497 -2.567 5.324 1.00 0.00 C ATOM 160 O TYR A 12 -3.593 -2.681 4.778 1.00 0.00 O ATOM 161 CB TYR A 12 -1.144 -1.156 3.719 1.00 0.00 C ATOM 162 CG TYR A 12 -2.419 -0.742 3.015 1.00 0.00 C ATOM 163 CD1 TYR A 12 -3.453 -0.127 3.708 1.00 0.00 C ATOM 164 CD2 TYR A 12 -2.573 -0.940 1.652 1.00 0.00 C ATOM 165 CE1 TYR A 12 -4.605 0.273 3.060 1.00 0.00 C ATOM 166 CE2 TYR A 12 -3.723 -0.545 0.997 1.00 0.00 C ATOM 167 CZ TYR A 12 -4.736 0.059 1.705 1.00 0.00 C ATOM 168 OH TYR A 12 -5.883 0.458 1.056 1.00 0.00 O ATOM 0 H TYR A 12 -1.692 -3.745 2.901 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.387 -2.454 5.230 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -0.850 -0.355 4.398 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -0.354 -1.248 2.974 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.355 0.041 4.770 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -1.779 -1.412 1.092 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.400 0.752 3.613 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.826 -0.709 -0.065 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.815 0.235 0.104 1.00 0.00 H new ATOM 178 N PHE A 13 -2.323 -2.543 6.640 1.00 0.00 N ATOM 179 CA PHE A 13 -3.423 -2.652 7.596 1.00 0.00 C ATOM 180 C PHE A 13 -4.200 -1.346 7.725 1.00 0.00 C ATOM 181 O PHE A 13 -3.697 -0.368 8.278 1.00 0.00 O ATOM 182 CB PHE A 13 -2.852 -3.050 8.960 1.00 0.00 C ATOM 183 CG PHE A 13 -3.845 -3.698 9.880 1.00 0.00 C ATOM 184 CD1 PHE A 13 -4.028 -5.070 9.863 1.00 0.00 C ATOM 185 CD2 PHE A 13 -4.590 -2.935 10.763 1.00 0.00 C ATOM 186 CE1 PHE A 13 -4.939 -5.670 10.710 1.00 0.00 C ATOM 187 CE2 PHE A 13 -5.503 -3.530 11.612 1.00 0.00 C ATOM 188 CZ PHE A 13 -5.677 -4.900 11.586 1.00 0.00 C ATOM 0 H PHE A 13 -1.407 -2.447 7.079 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.118 -3.409 7.234 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.017 -3.734 8.806 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.450 -2.161 9.446 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.452 -5.678 9.180 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.456 -1.864 10.788 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.074 -6.741 10.687 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -6.080 -2.925 12.295 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.389 -5.368 12.250 1.00 0.00 H new ATOM 198 N ASP A 14 -5.441 -1.343 7.244 1.00 0.00 N ATOM 199 CA ASP A 14 -6.293 -0.165 7.337 1.00 0.00 C ATOM 200 C ASP A 14 -6.944 -0.117 8.705 1.00 0.00 C ATOM 201 O ASP A 14 -7.931 -0.799 8.947 1.00 0.00 O ATOM 202 CB ASP A 14 -7.382 -0.195 6.263 1.00 0.00 C ATOM 203 CG ASP A 14 -6.873 -0.620 4.900 1.00 0.00 C ATOM 204 OD1 ASP A 14 -6.004 -1.513 4.836 1.00 0.00 O ATOM 205 OD2 ASP A 14 -7.355 -0.061 3.892 1.00 0.00 O ATOM 0 H ASP A 14 -5.877 -2.144 6.787 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.675 0.720 7.185 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -8.172 -0.877 6.576 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -7.830 0.796 6.183 1.00 0.00 H new ATOM 210 N SER A 15 -6.398 0.691 9.602 1.00 0.00 N ATOM 211 CA SER A 15 -6.948 0.805 10.946 1.00 0.00 C ATOM 212 C SER A 15 -8.456 1.037 10.904 1.00 0.00 C ATOM 213 O SER A 15 -9.165 0.745 11.867 1.00 0.00 O ATOM 214 CB SER A 15 -6.262 1.936 11.714 1.00 0.00 C ATOM 215 OG SER A 15 -6.268 3.139 10.964 1.00 0.00 O ATOM 0 H SER A 15 -5.580 1.274 9.426 1.00 0.00 H new ATOM 0 HA SER A 15 -6.761 -0.135 11.464 1.00 0.00 H new ATOM 0 HB2 SER A 15 -6.770 2.094 12.665 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.235 1.653 11.945 1.00 0.00 H new ATOM 0 HG SER A 15 -5.825 3.847 11.477 1.00 0.00 H new ATOM 221 N LEU A 16 -8.943 1.550 9.779 1.00 0.00 N ATOM 222 CA LEU A 16 -10.368 1.801 9.617 1.00 0.00 C ATOM 223 C LEU A 16 -11.091 0.536 9.161 1.00 0.00 C ATOM 224 O LEU A 16 -12.282 0.364 9.418 1.00 0.00 O ATOM 225 CB LEU A 16 -10.599 2.929 8.609 1.00 0.00 C ATOM 226 CG LEU A 16 -12.012 3.519 8.607 1.00 0.00 C ATOM 227 CD1 LEU A 16 -11.964 5.034 8.727 1.00 0.00 C ATOM 228 CD2 LEU A 16 -12.761 3.106 7.348 1.00 0.00 C ATOM 0 H LEU A 16 -8.374 1.799 8.970 1.00 0.00 H new ATOM 0 HA LEU A 16 -10.773 2.102 10.583 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -9.888 3.729 8.814 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -10.377 2.554 7.610 1.00 0.00 H new ATOM 0 HG LEU A 16 -12.547 3.126 9.471 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -12.979 5.432 8.723 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -11.469 5.310 9.658 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -11.409 5.448 7.885 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -13.763 3.534 7.364 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -12.225 3.468 6.471 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -12.832 2.019 7.307 1.00 0.00 H new ATOM 240 N LEU A 17 -10.363 -0.342 8.474 1.00 0.00 N ATOM 241 CA LEU A 17 -10.929 -1.585 7.967 1.00 0.00 C ATOM 242 C LEU A 17 -10.456 -2.800 8.766 1.00 0.00 C ATOM 243 O LEU A 17 -11.056 -3.872 8.678 1.00 0.00 O ATOM 244 CB LEU A 17 -10.530 -1.762 6.506 1.00 0.00 C ATOM 245 CG LEU A 17 -10.867 -0.579 5.595 1.00 0.00 C ATOM 246 CD1 LEU A 17 -10.150 -0.712 4.260 1.00 0.00 C ATOM 247 CD2 LEU A 17 -12.370 -0.477 5.388 1.00 0.00 C ATOM 0 H LEU A 17 -9.375 -0.212 8.256 1.00 0.00 H new ATOM 0 HA LEU A 17 -12.013 -1.520 8.066 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.456 -1.944 6.458 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -11.022 -2.653 6.116 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.524 0.336 6.078 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -10.402 0.138 3.626 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -9.073 -0.735 4.426 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -10.461 -1.635 3.770 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -12.591 0.370 4.738 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -12.737 -1.394 4.927 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -12.861 -0.333 6.351 1.00 0.00 H new ATOM 259 N HIS A 18 -9.372 -2.649 9.527 1.00 0.00 N ATOM 260 CA HIS A 18 -8.839 -3.763 10.304 1.00 0.00 C ATOM 261 C HIS A 18 -8.497 -4.925 9.379 1.00 0.00 C ATOM 262 O HIS A 18 -8.756 -6.088 9.691 1.00 0.00 O ATOM 263 CB HIS A 18 -9.856 -4.216 11.342 1.00 0.00 C ATOM 264 CG HIS A 18 -10.073 -3.226 12.445 1.00 0.00 C ATOM 265 ND1 HIS A 18 -11.179 -2.403 12.511 1.00 0.00 N ATOM 266 CD2 HIS A 18 -9.318 -2.927 13.529 1.00 0.00 C ATOM 267 CE1 HIS A 18 -11.095 -1.642 13.588 1.00 0.00 C ATOM 268 NE2 HIS A 18 -9.976 -1.940 14.222 1.00 0.00 N ATOM 0 H HIS A 18 -8.852 -1.776 9.620 1.00 0.00 H new ATOM 0 HA HIS A 18 -7.935 -3.432 10.815 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -10.807 -4.408 10.846 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -9.525 -5.161 11.774 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -8.375 -3.380 13.798 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -11.819 -0.902 13.897 1.00 0.00 H new ATOM 0 HE2 HIS A 18 -9.652 -1.507 15.087 1.00 0.00 H new ATOM 277 N ALA A 19 -7.923 -4.590 8.234 1.00 0.00 N ATOM 278 CA ALA A 19 -7.552 -5.575 7.239 1.00 0.00 C ATOM 279 C ALA A 19 -6.317 -5.151 6.475 1.00 0.00 C ATOM 280 O ALA A 19 -6.340 -4.169 5.733 1.00 0.00 O ATOM 281 CB ALA A 19 -8.680 -5.783 6.247 1.00 0.00 C ATOM 0 H ALA A 19 -7.703 -3.629 7.972 1.00 0.00 H new ATOM 0 HA ALA A 19 -7.345 -6.503 7.771 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.382 -6.526 5.508 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.568 -6.131 6.774 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.902 -4.841 5.745 1.00 0.00 H new ATOM 287 N CYS A 20 -5.254 -5.908 6.629 1.00 0.00 N ATOM 288 CA CYS A 20 -4.036 -5.616 5.905 1.00 0.00 C ATOM 289 C CYS A 20 -4.266 -5.886 4.422 1.00 0.00 C ATOM 290 O CYS A 20 -4.409 -7.033 3.994 1.00 0.00 O ATOM 291 CB CYS A 20 -2.862 -6.428 6.441 1.00 0.00 C ATOM 292 SG CYS A 20 -3.138 -8.225 6.469 1.00 0.00 S ATOM 0 H CYS A 20 -5.207 -6.722 7.242 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.779 -4.566 6.044 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.983 -6.218 5.832 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.636 -6.092 7.453 1.00 0.00 H new ATOM 297 N ILE A 21 -4.345 -4.807 3.659 1.00 0.00 N ATOM 298 CA ILE A 21 -4.607 -4.866 2.228 1.00 0.00 C ATOM 299 C ILE A 21 -3.366 -4.540 1.418 1.00 0.00 C ATOM 300 O ILE A 21 -2.593 -3.664 1.793 1.00 0.00 O ATOM 301 CB ILE A 21 -5.692 -3.846 1.858 1.00 0.00 C ATOM 302 CG1 ILE A 21 -6.955 -4.086 2.687 1.00 0.00 C ATOM 303 CG2 ILE A 21 -6.014 -3.883 0.369 1.00 0.00 C ATOM 304 CD1 ILE A 21 -7.682 -2.815 3.066 1.00 0.00 C ATOM 0 H ILE A 21 -4.228 -3.859 4.017 1.00 0.00 H new ATOM 0 HA ILE A 21 -4.928 -5.882 1.998 1.00 0.00 H new ATOM 0 HB ILE A 21 -5.305 -2.853 2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -7.632 -4.728 2.124 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -6.686 -4.625 3.595 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -6.786 -3.147 0.145 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.116 -3.652 -0.203 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -6.371 -4.877 0.098 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -8.567 -3.063 3.652 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -7.021 -2.180 3.657 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.982 -2.284 2.162 1.00 0.00 H new ATOM 316 N PRO A 22 -3.161 -5.222 0.283 1.00 0.00 N ATOM 317 CA PRO A 22 -2.011 -4.975 -0.578 1.00 0.00 C ATOM 318 C PRO A 22 -1.736 -3.487 -0.768 1.00 0.00 C ATOM 319 O PRO A 22 -2.575 -2.647 -0.446 1.00 0.00 O ATOM 320 CB PRO A 22 -2.390 -5.648 -1.911 1.00 0.00 C ATOM 321 CG PRO A 22 -3.803 -6.113 -1.747 1.00 0.00 C ATOM 322 CD PRO A 22 -4.019 -6.276 -0.267 1.00 0.00 C ATOM 0 HA PRO A 22 -1.091 -5.372 -0.148 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -2.303 -4.947 -2.741 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -1.726 -6.484 -2.129 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.503 -5.389 -2.166 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.967 -7.055 -2.271 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -5.064 -6.138 0.011 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.724 -7.266 0.082 1.00 0.00 H new ATOM 330 N CYS A 23 -0.558 -3.171 -1.298 1.00 0.00 N ATOM 331 CA CYS A 23 -0.174 -1.767 -1.521 1.00 0.00 C ATOM 332 C CYS A 23 -0.047 -1.451 -3.008 1.00 0.00 C ATOM 333 O CYS A 23 -0.195 -0.301 -3.419 1.00 0.00 O ATOM 334 CB CYS A 23 1.140 -1.408 -0.789 1.00 0.00 C ATOM 335 SG CYS A 23 1.047 0.143 0.158 1.00 0.00 S ATOM 0 H CYS A 23 0.145 -3.854 -1.581 1.00 0.00 H new ATOM 0 HA CYS A 23 -0.974 -1.155 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 23 1.403 -2.221 -0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 23 1.944 -1.329 -1.521 1.00 0.00 H new ATOM 340 N GLN A 24 0.212 -2.473 -3.815 1.00 0.00 N ATOM 341 CA GLN A 24 0.336 -2.282 -5.260 1.00 0.00 C ATOM 342 C GLN A 24 -0.993 -1.840 -5.837 1.00 0.00 C ATOM 343 O GLN A 24 -1.055 -0.995 -6.731 1.00 0.00 O ATOM 344 CB GLN A 24 0.794 -3.571 -5.956 1.00 0.00 C ATOM 345 CG GLN A 24 1.527 -4.545 -5.049 1.00 0.00 C ATOM 346 CD GLN A 24 2.256 -5.625 -5.823 1.00 0.00 C ATOM 347 OE1 GLN A 24 1.691 -6.677 -6.126 1.00 0.00 O ATOM 348 NE2 GLN A 24 3.518 -5.372 -6.149 1.00 0.00 N ATOM 0 H GLN A 24 0.340 -3.435 -3.500 1.00 0.00 H new ATOM 0 HA GLN A 24 1.088 -1.513 -5.434 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -0.077 -4.071 -6.378 1.00 0.00 H new ATOM 0 HB3 GLN A 24 1.445 -3.308 -6.789 1.00 0.00 H new ATOM 0 HG2 GLN A 24 2.242 -3.997 -4.436 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.813 -5.009 -4.368 1.00 0.00 H new ATOM 0 HE21 GLN A 24 3.947 -4.487 -5.878 1.00 0.00 H new ATOM 0 HE22 GLN A 24 4.058 -6.062 -6.671 1.00 0.00 H new ATOM 357 N LEU A 25 -2.055 -2.420 -5.306 1.00 0.00 N ATOM 358 CA LEU A 25 -3.404 -2.102 -5.741 1.00 0.00 C ATOM 359 C LEU A 25 -3.845 -0.723 -5.242 1.00 0.00 C ATOM 360 O LEU A 25 -4.998 -0.331 -5.426 1.00 0.00 O ATOM 361 CB LEU A 25 -4.382 -3.173 -5.252 1.00 0.00 C ATOM 362 CG LEU A 25 -5.383 -3.663 -6.300 1.00 0.00 C ATOM 363 CD1 LEU A 25 -6.226 -2.506 -6.816 1.00 0.00 C ATOM 364 CD2 LEU A 25 -4.658 -4.351 -7.447 1.00 0.00 C ATOM 0 H LEU A 25 -2.008 -3.120 -4.566 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.406 -2.081 -6.831 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.810 -4.028 -4.890 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.935 -2.777 -4.401 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.048 -4.387 -5.830 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.932 -2.874 -7.560 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.774 -2.057 -5.987 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.577 -1.757 -7.270 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.385 -4.693 -8.184 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -3.970 -3.648 -7.916 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -4.099 -5.205 -7.064 1.00 0.00 H new ATOM 376 N ARG A 26 -2.929 0.015 -4.614 1.00 0.00 N ATOM 377 CA ARG A 26 -3.254 1.351 -4.107 1.00 0.00 C ATOM 378 C ARG A 26 -2.361 2.430 -4.716 1.00 0.00 C ATOM 379 O ARG A 26 -2.575 3.622 -4.499 1.00 0.00 O ATOM 380 CB ARG A 26 -3.176 1.414 -2.571 1.00 0.00 C ATOM 381 CG ARG A 26 -4.423 1.991 -1.918 1.00 0.00 C ATOM 382 CD ARG A 26 -4.820 3.326 -2.528 1.00 0.00 C ATOM 383 NE ARG A 26 -6.264 3.532 -2.475 1.00 0.00 N ATOM 384 CZ ARG A 26 -6.899 4.103 -1.453 1.00 0.00 C ATOM 385 NH1 ARG A 26 -6.226 4.508 -0.384 1.00 0.00 N ATOM 386 NH2 ARG A 26 -8.215 4.266 -1.498 1.00 0.00 N ATOM 0 H ARG A 26 -1.968 -0.283 -4.445 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.282 1.548 -4.411 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -3.005 0.410 -2.183 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -2.314 2.017 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -5.247 1.285 -2.023 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -4.247 2.119 -0.850 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -4.317 4.134 -1.996 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -4.484 3.368 -3.564 1.00 0.00 H new ATOM 0 HE ARG A 26 -6.821 3.219 -3.270 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -5.215 4.383 -0.341 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.720 4.944 0.394 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -8.740 3.954 -2.315 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.702 4.703 -0.716 1.00 0.00 H new ATOM 400 N CYS A 27 -1.372 2.005 -5.478 1.00 0.00 N ATOM 401 CA CYS A 27 -0.451 2.928 -6.127 1.00 0.00 C ATOM 402 C CYS A 27 -0.757 3.042 -7.619 1.00 0.00 C ATOM 403 O CYS A 27 -0.178 2.321 -8.433 1.00 0.00 O ATOM 404 CB CYS A 27 0.995 2.472 -5.929 1.00 0.00 C ATOM 405 SG CYS A 27 2.225 3.556 -6.727 1.00 0.00 S ATOM 0 H CYS A 27 -1.182 1.021 -5.666 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.580 3.908 -5.668 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.207 2.422 -4.861 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.105 1.462 -6.323 1.00 0.00 H new ATOM 410 N SER A 28 -1.662 3.949 -7.976 1.00 0.00 N ATOM 411 CA SER A 28 -2.032 4.147 -9.353 1.00 0.00 C ATOM 412 C SER A 28 -2.353 5.611 -9.646 1.00 0.00 C ATOM 413 O SER A 28 -3.215 5.911 -10.473 1.00 0.00 O ATOM 414 CB SER A 28 -3.226 3.263 -9.704 1.00 0.00 C ATOM 415 OG SER A 28 -2.807 2.052 -10.309 1.00 0.00 O ATOM 0 H SER A 28 -2.149 4.557 -7.317 1.00 0.00 H new ATOM 0 HA SER A 28 -1.180 3.867 -9.973 1.00 0.00 H new ATOM 0 HB2 SER A 28 -3.797 3.043 -8.802 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.892 3.799 -10.380 1.00 0.00 H new ATOM 0 HG SER A 28 -1.922 1.805 -9.968 1.00 0.00 H new ATOM 421 N SER A 29 -1.652 6.519 -8.972 1.00 0.00 N ATOM 422 CA SER A 29 -1.858 7.950 -9.167 1.00 0.00 C ATOM 423 C SER A 29 -3.289 8.353 -8.842 1.00 0.00 C ATOM 424 O SER A 29 -4.230 7.585 -9.034 1.00 0.00 O ATOM 425 CB SER A 29 -1.521 8.341 -10.602 1.00 0.00 C ATOM 426 OG SER A 29 -2.605 8.076 -11.476 1.00 0.00 O ATOM 0 H SER A 29 -0.935 6.288 -8.285 1.00 0.00 H new ATOM 0 HA SER A 29 -1.193 8.479 -8.484 1.00 0.00 H new ATOM 0 HB2 SER A 29 -1.269 9.401 -10.643 1.00 0.00 H new ATOM 0 HB3 SER A 29 -0.641 7.791 -10.934 1.00 0.00 H new ATOM 0 HG SER A 29 -2.796 7.115 -11.479 1.00 0.00 H new ATOM 432 N ASN A 30 -3.432 9.570 -8.344 1.00 0.00 N ATOM 433 CA ASN A 30 -4.739 10.105 -7.978 1.00 0.00 C ATOM 434 C ASN A 30 -5.367 9.272 -6.868 1.00 0.00 C ATOM 435 O ASN A 30 -6.525 8.863 -6.959 1.00 0.00 O ATOM 436 CB ASN A 30 -5.663 10.136 -9.199 1.00 0.00 C ATOM 437 CG ASN A 30 -5.537 11.425 -9.988 1.00 0.00 C ATOM 438 OD1 ASN A 30 -4.782 11.502 -10.957 1.00 0.00 O ATOM 439 ND2 ASN A 30 -6.279 12.446 -9.575 1.00 0.00 N ATOM 0 H ASN A 30 -2.656 10.212 -8.182 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.603 11.123 -7.614 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -5.431 9.292 -9.848 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -6.696 10.013 -8.873 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -6.237 13.339 -10.066 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -6.891 12.337 -8.766 1.00 0.00 H new ATOM 446 N THR A 31 -4.590 9.027 -5.820 1.00 0.00 N ATOM 447 CA THR A 31 -5.048 8.246 -4.692 1.00 0.00 C ATOM 448 C THR A 31 -4.108 8.416 -3.497 1.00 0.00 C ATOM 449 O THR A 31 -3.348 7.505 -3.175 1.00 0.00 O ATOM 450 CB THR A 31 -5.138 6.771 -5.077 1.00 0.00 C ATOM 451 OG1 THR A 31 -5.998 6.592 -6.188 1.00 0.00 O ATOM 452 CG2 THR A 31 -5.647 5.887 -3.960 1.00 0.00 C ATOM 0 H THR A 31 -3.631 9.365 -5.734 1.00 0.00 H new ATOM 0 HA THR A 31 -6.038 8.603 -4.407 1.00 0.00 H new ATOM 0 HB THR A 31 -4.116 6.476 -5.315 1.00 0.00 H new ATOM 0 HG1 THR A 31 -6.652 7.321 -6.216 1.00 0.00 H new ATOM 0 HG21 THR A 31 -5.685 4.853 -4.303 1.00 0.00 H new ATOM 0 HG22 THR A 31 -4.977 5.961 -3.104 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.646 6.210 -3.667 1.00 0.00 H new ATOM 460 N PRO A 32 -4.131 9.593 -2.828 1.00 0.00 N ATOM 461 CA PRO A 32 -3.270 9.877 -1.675 1.00 0.00 C ATOM 462 C PRO A 32 -3.048 8.659 -0.779 1.00 0.00 C ATOM 463 O PRO A 32 -3.835 8.387 0.128 1.00 0.00 O ATOM 464 CB PRO A 32 -4.028 10.981 -0.914 1.00 0.00 C ATOM 465 CG PRO A 32 -5.250 11.290 -1.728 1.00 0.00 C ATOM 466 CD PRO A 32 -4.978 10.752 -3.124 1.00 0.00 C ATOM 0 HA PRO A 32 -2.269 10.171 -1.990 1.00 0.00 H new ATOM 0 HB2 PRO A 32 -4.302 10.646 0.086 1.00 0.00 H new ATOM 0 HB3 PRO A 32 -3.406 11.868 -0.794 1.00 0.00 H new ATOM 0 HG2 PRO A 32 -6.134 10.821 -1.296 1.00 0.00 H new ATOM 0 HG3 PRO A 32 -5.439 12.363 -1.755 1.00 0.00 H new ATOM 0 HD2 PRO A 32 -5.895 10.469 -3.641 1.00 0.00 H new ATOM 0 HD3 PRO A 32 -4.469 11.482 -3.754 1.00 0.00 H new ATOM 474 N PRO A 33 -1.959 7.909 -1.029 1.00 0.00 N ATOM 475 CA PRO A 33 -1.605 6.716 -0.266 1.00 0.00 C ATOM 476 C PRO A 33 -0.826 7.045 0.993 1.00 0.00 C ATOM 477 O PRO A 33 0.401 7.021 0.997 1.00 0.00 O ATOM 478 CB PRO A 33 -0.733 5.910 -1.241 1.00 0.00 C ATOM 479 CG PRO A 33 -0.550 6.767 -2.459 1.00 0.00 C ATOM 480 CD PRO A 33 -0.975 8.158 -2.082 1.00 0.00 C ATOM 0 HA PRO A 33 -2.489 6.179 0.079 1.00 0.00 H new ATOM 0 HB2 PRO A 33 0.229 5.666 -0.790 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -1.212 4.966 -1.500 1.00 0.00 H new ATOM 0 HG2 PRO A 33 0.490 6.756 -2.786 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -1.149 6.392 -3.289 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -0.137 8.756 -1.723 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -1.410 8.693 -2.926 1.00 0.00 H new ATOM 488 N LEU A 34 -1.539 7.345 2.066 1.00 0.00 N ATOM 489 CA LEU A 34 -0.871 7.660 3.322 1.00 0.00 C ATOM 490 C LEU A 34 -0.148 6.432 3.851 1.00 0.00 C ATOM 491 O LEU A 34 1.016 6.511 4.242 1.00 0.00 O ATOM 492 CB LEU A 34 -1.844 8.216 4.376 1.00 0.00 C ATOM 493 CG LEU A 34 -2.862 9.231 3.854 1.00 0.00 C ATOM 494 CD1 LEU A 34 -4.260 8.892 4.348 1.00 0.00 C ATOM 495 CD2 LEU A 34 -2.476 10.642 4.275 1.00 0.00 C ATOM 0 H LEU A 34 -2.558 7.378 2.097 1.00 0.00 H new ATOM 0 HA LEU A 34 -0.142 8.445 3.119 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -2.384 7.382 4.824 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.264 8.684 5.171 1.00 0.00 H new ATOM 0 HG LEU A 34 -2.862 9.184 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -4.969 9.626 3.965 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -4.540 7.899 3.995 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -4.274 8.907 5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -3.212 11.350 3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.445 10.701 5.363 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -1.494 10.887 3.870 1.00 0.00 H new ATOM 507 N THR A 35 -0.825 5.292 3.836 1.00 0.00 N ATOM 508 CA THR A 35 -0.219 4.058 4.288 1.00 0.00 C ATOM 509 C THR A 35 0.536 3.381 3.144 1.00 0.00 C ATOM 510 O THR A 35 1.142 2.328 3.338 1.00 0.00 O ATOM 511 CB THR A 35 -1.284 3.116 4.853 1.00 0.00 C ATOM 512 OG1 THR A 35 -0.681 2.019 5.517 1.00 0.00 O ATOM 513 CG2 THR A 35 -2.213 2.556 3.798 1.00 0.00 C ATOM 0 H THR A 35 -1.789 5.201 3.516 1.00 0.00 H new ATOM 0 HA THR A 35 0.492 4.294 5.080 1.00 0.00 H new ATOM 0 HB THR A 35 -1.869 3.725 5.542 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.114 1.733 5.021 1.00 0.00 H new ATOM 0 HG21 THR A 35 -2.942 1.897 4.268 1.00 0.00 H new ATOM 0 HG22 THR A 35 -2.732 3.374 3.299 1.00 0.00 H new ATOM 0 HG23 THR A 35 -1.634 1.993 3.066 1.00 0.00 H new ATOM 521 N CYS A 36 0.502 3.979 1.945 1.00 0.00 N ATOM 522 CA CYS A 36 1.199 3.386 0.804 1.00 0.00 C ATOM 523 C CYS A 36 2.285 4.300 0.246 1.00 0.00 C ATOM 524 O CYS A 36 3.115 3.859 -0.542 1.00 0.00 O ATOM 525 CB CYS A 36 0.222 3.028 -0.316 1.00 0.00 C ATOM 526 SG CYS A 36 0.675 1.539 -1.262 1.00 0.00 S ATOM 0 H CYS A 36 0.012 4.851 1.746 1.00 0.00 H new ATOM 0 HA CYS A 36 1.674 2.479 1.179 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -0.768 2.882 0.115 1.00 0.00 H new ATOM 0 HB3 CYS A 36 0.150 3.872 -1.002 1.00 0.00 H new ATOM 531 N GLN A 37 2.274 5.571 0.642 1.00 0.00 N ATOM 532 CA GLN A 37 3.259 6.539 0.157 1.00 0.00 C ATOM 533 C GLN A 37 4.639 5.913 0.041 1.00 0.00 C ATOM 534 O GLN A 37 5.288 5.988 -1.001 1.00 0.00 O ATOM 535 CB GLN A 37 3.322 7.751 1.098 1.00 0.00 C ATOM 536 CG GLN A 37 3.379 7.373 2.570 1.00 0.00 C ATOM 537 CD GLN A 37 2.947 8.505 3.481 1.00 0.00 C ATOM 538 OE1 GLN A 37 2.657 9.610 3.021 1.00 0.00 O ATOM 539 NE2 GLN A 37 2.902 8.235 4.780 1.00 0.00 N ATOM 0 H GLN A 37 1.594 5.956 1.298 1.00 0.00 H new ATOM 0 HA GLN A 37 2.943 6.864 -0.835 1.00 0.00 H new ATOM 0 HB2 GLN A 37 4.199 8.348 0.850 1.00 0.00 H new ATOM 0 HB3 GLN A 37 2.449 8.380 0.926 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.739 6.508 2.744 1.00 0.00 H new ATOM 0 HG3 GLN A 37 4.396 7.074 2.825 1.00 0.00 H new ATOM 0 HE21 GLN A 37 3.151 7.305 5.116 1.00 0.00 H new ATOM 0 HE22 GLN A 37 2.618 8.958 5.442 1.00 0.00 H new ATOM 548 N ARG A 38 5.072 5.295 1.120 1.00 0.00 N ATOM 549 CA ARG A 38 6.372 4.641 1.159 1.00 0.00 C ATOM 550 C ARG A 38 6.486 3.593 0.056 1.00 0.00 C ATOM 551 O ARG A 38 7.523 3.471 -0.592 1.00 0.00 O ATOM 552 CB ARG A 38 6.599 3.992 2.527 1.00 0.00 C ATOM 553 CG ARG A 38 7.683 4.670 3.350 1.00 0.00 C ATOM 554 CD ARG A 38 9.001 3.917 3.265 1.00 0.00 C ATOM 555 NE ARG A 38 9.871 4.228 4.396 1.00 0.00 N ATOM 556 CZ ARG A 38 10.489 5.396 4.557 1.00 0.00 C ATOM 557 NH1 ARG A 38 10.334 6.365 3.663 1.00 0.00 N ATOM 558 NH2 ARG A 38 11.261 5.597 5.615 1.00 0.00 N ATOM 0 H ARG A 38 4.542 5.229 1.989 1.00 0.00 H new ATOM 0 HA ARG A 38 7.139 5.398 0.994 1.00 0.00 H new ATOM 0 HB2 ARG A 38 5.664 4.009 3.088 1.00 0.00 H new ATOM 0 HB3 ARG A 38 6.865 2.945 2.383 1.00 0.00 H new ATOM 0 HG2 ARG A 38 7.823 5.692 2.997 1.00 0.00 H new ATOM 0 HG3 ARG A 38 7.365 4.733 4.391 1.00 0.00 H new ATOM 0 HD2 ARG A 38 8.807 2.845 3.238 1.00 0.00 H new ATOM 0 HD3 ARG A 38 9.508 4.173 2.334 1.00 0.00 H new ATOM 0 HE ARG A 38 10.013 3.508 5.104 1.00 0.00 H new ATOM 0 HH11 ARG A 38 9.739 6.216 2.848 1.00 0.00 H new ATOM 0 HH12 ARG A 38 10.810 7.258 3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 38 11.382 4.857 6.306 1.00 0.00 H new ATOM 0 HH22 ARG A 38 11.734 6.492 5.738 1.00 0.00 H new ATOM 572 N TYR A 39 5.413 2.837 -0.152 1.00 0.00 N ATOM 573 CA TYR A 39 5.401 1.796 -1.165 1.00 0.00 C ATOM 574 C TYR A 39 5.198 2.360 -2.563 1.00 0.00 C ATOM 575 O TYR A 39 5.919 1.998 -3.493 1.00 0.00 O ATOM 576 CB TYR A 39 4.325 0.750 -0.858 1.00 0.00 C ATOM 577 CG TYR A 39 4.342 -0.422 -1.811 1.00 0.00 C ATOM 578 CD1 TYR A 39 3.938 -0.272 -3.132 1.00 0.00 C ATOM 579 CD2 TYR A 39 4.781 -1.673 -1.397 1.00 0.00 C ATOM 580 CE1 TYR A 39 3.967 -1.337 -4.012 1.00 0.00 C ATOM 581 CE2 TYR A 39 4.816 -2.741 -2.272 1.00 0.00 C ATOM 582 CZ TYR A 39 4.407 -2.569 -3.577 1.00 0.00 C ATOM 583 OH TYR A 39 4.442 -3.631 -4.450 1.00 0.00 O ATOM 0 H TYR A 39 4.541 2.928 0.370 1.00 0.00 H new ATOM 0 HA TYR A 39 6.380 1.317 -1.140 1.00 0.00 H new ATOM 0 HB2 TYR A 39 4.464 0.384 0.159 1.00 0.00 H new ATOM 0 HB3 TYR A 39 3.345 1.225 -0.895 1.00 0.00 H new ATOM 0 HD1 TYR A 39 3.596 0.693 -3.477 1.00 0.00 H new ATOM 0 HD2 TYR A 39 5.100 -1.813 -0.375 1.00 0.00 H new ATOM 0 HE1 TYR A 39 3.647 -1.205 -5.035 1.00 0.00 H new ATOM 0 HE2 TYR A 39 5.162 -3.707 -1.935 1.00 0.00 H new ATOM 0 HH TYR A 39 4.777 -4.426 -3.985 1.00 0.00 H new ATOM 593 N CYS A 40 4.221 3.243 -2.721 1.00 0.00 N ATOM 594 CA CYS A 40 3.959 3.830 -4.029 1.00 0.00 C ATOM 595 C CYS A 40 5.194 4.562 -4.532 1.00 0.00 C ATOM 596 O CYS A 40 5.564 4.440 -5.699 1.00 0.00 O ATOM 597 CB CYS A 40 2.750 4.772 -3.991 1.00 0.00 C ATOM 598 SG CYS A 40 2.148 5.270 -5.638 1.00 0.00 S ATOM 0 H CYS A 40 3.606 3.565 -1.974 1.00 0.00 H new ATOM 0 HA CYS A 40 3.722 3.021 -4.720 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.939 4.284 -3.451 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.016 5.666 -3.427 1.00 0.00 H new ATOM 603 N ASN A 41 5.848 5.303 -3.643 1.00 0.00 N ATOM 604 CA ASN A 41 7.055 6.019 -4.015 1.00 0.00 C ATOM 605 C ASN A 41 8.185 5.035 -4.285 1.00 0.00 C ATOM 606 O ASN A 41 9.167 5.362 -4.949 1.00 0.00 O ATOM 607 CB ASN A 41 7.443 7.044 -2.936 1.00 0.00 C ATOM 608 CG ASN A 41 8.700 6.670 -2.167 1.00 0.00 C ATOM 609 OD1 ASN A 41 9.679 7.416 -2.156 1.00 0.00 O ATOM 610 ND2 ASN A 41 8.678 5.511 -1.522 1.00 0.00 N ATOM 0 H ASN A 41 5.563 5.421 -2.671 1.00 0.00 H new ATOM 0 HA ASN A 41 6.863 6.575 -4.933 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.590 8.016 -3.406 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.616 7.151 -2.234 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.494 5.208 -0.990 1.00 0.00 H new ATOM 0 HD22 ASN A 41 7.845 4.923 -1.558 1.00 0.00 H new ATOM 617 N ALA A 42 8.017 3.821 -3.784 1.00 0.00 N ATOM 618 CA ALA A 42 8.999 2.767 -3.983 1.00 0.00 C ATOM 619 C ALA A 42 8.470 1.732 -4.962 1.00 0.00 C ATOM 620 O ALA A 42 8.870 0.568 -4.939 1.00 0.00 O ATOM 621 CB ALA A 42 9.370 2.119 -2.658 1.00 0.00 C ATOM 0 H ALA A 42 7.205 3.541 -3.234 1.00 0.00 H new ATOM 0 HA ALA A 42 9.902 3.210 -4.404 1.00 0.00 H new ATOM 0 HB1 ALA A 42 10.106 1.333 -2.831 1.00 0.00 H new ATOM 0 HB2 ALA A 42 9.792 2.871 -1.991 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.479 1.688 -2.202 1.00 0.00 H new ATOM 627 N SER A 43 7.562 2.176 -5.822 1.00 0.00 N ATOM 628 CA SER A 43 6.960 1.311 -6.825 1.00 0.00 C ATOM 629 C SER A 43 6.547 2.098 -8.071 1.00 0.00 C ATOM 630 O SER A 43 5.881 1.560 -8.955 1.00 0.00 O ATOM 631 CB SER A 43 5.745 0.588 -6.241 1.00 0.00 C ATOM 632 OG SER A 43 5.357 -0.504 -7.057 1.00 0.00 O ATOM 0 H SER A 43 7.225 3.139 -5.843 1.00 0.00 H new ATOM 0 HA SER A 43 7.710 0.578 -7.121 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.979 0.231 -5.238 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.914 1.287 -6.145 1.00 0.00 H new ATOM 0 HG SER A 43 5.382 -0.234 -7.999 1.00 0.00 H new ATOM 638 N VAL A 44 6.944 3.370 -8.145 1.00 0.00 N ATOM 639 CA VAL A 44 6.607 4.202 -9.292 1.00 0.00 C ATOM 640 C VAL A 44 7.528 5.416 -9.387 1.00 0.00 C ATOM 641 O VAL A 44 7.070 6.560 -9.407 1.00 0.00 O ATOM 642 CB VAL A 44 5.136 4.672 -9.237 1.00 0.00 C ATOM 643 CG1 VAL A 44 4.915 5.632 -8.075 1.00 0.00 C ATOM 644 CG2 VAL A 44 4.736 5.317 -10.556 1.00 0.00 C ATOM 0 H VAL A 44 7.495 3.840 -7.427 1.00 0.00 H new ATOM 0 HA VAL A 44 6.744 3.585 -10.180 1.00 0.00 H new ATOM 0 HB VAL A 44 4.503 3.800 -9.075 1.00 0.00 H new ATOM 0 HG11 VAL A 44 3.872 5.948 -8.058 1.00 0.00 H new ATOM 0 HG12 VAL A 44 5.158 5.131 -7.138 1.00 0.00 H new ATOM 0 HG13 VAL A 44 5.557 6.504 -8.197 1.00 0.00 H new ATOM 0 HG21 VAL A 44 3.697 5.643 -10.501 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.377 6.178 -10.749 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.847 4.593 -11.363 1.00 0.00 H new